mp-27839/K2TiCl6/harm

Harmonic properties

../../_images/fig_bandos_pr11928.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15967.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11928.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211633.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20231.png

(a) Computation time